(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C34H55N6O6PS2 — CID 144762927

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 144762927) has the molecular formula C34H55N6O6PS2 and a molecular weight of 738.96 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 144762927
• Molecular Formula: C34H55N6O6PS2
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.34
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNP(=O)(OCC)OCC1CCC(n2cnc(N)nc2=O)O1
• InChI: InChI=1S/C34H55N6O6PS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(41)36-24-26-48-49-27-25-38-47(43,44-4-2)45-28-30-22-23-32(46-30)40-29-37-33(35)39-34(40)42/h5-6,8-9,11-12,14-15,17-18,29-30,32H,3-4,7,10,13,16,19-28H2,1-2H3,(H,36,41)(H,38,43)(H2,35,39,42)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: SXRRYZIIEYPMCZ-AAQCHOMXSA-N
• XLogP: 7.07
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 144762927) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNP(=O)(OCC)OCC1CCC(n2cnc(N)nc2=O)O1.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is SXRRYZIIEYPMCZ-AAQCHOMXSA-N. The full InChI is InChI=1S/C34H55N6O6PS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(41)36-24-26-48-49-27-25-38-47(43,44-4-2)45-28-30-22-23-32(46-30)40-29-37-33(35)39-34(40)42/h5-6,8-9,11-12,14-15,17-18,29-30,32H,3-4,7,10,13,16,19-28H2,1-2H3,(H,36,41)(H,38,43)(H2,35,39,42)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 738.96 g/mol, XLogP of 7.07, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 144762927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).